butalbital   Click here for help

GtoPdb Ligand ID: 7138

Synonyms: alisobumal | allylbarbituric acid | itobarbital | tetrallobarbital
Approved drug
butalbital is an approved drug
Compound class: Synthetic organic
Comment: Butalbital is a barbiturate drug.
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 82.25
Molecular weight 224.12
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CCC1(CC(C)C)C(=NC(=O)N=C1O)O
Isomeric SMILES C=CCC1(CC(C)C)C(=NC(=O)N=C1O)O
InChI InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChI Key UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
4,6-dihydroxy-5-(2-methylpropyl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one
International Nonproprietary Names Click here for help
INN number INN
7 butalbital
Synonyms Click here for help
alisobumal | allylbarbituric acid | itobarbital | tetrallobarbital
Database Links Click here for help
CAS Registry No. 77-26-9
ChEMBL Ligand CHEMBL454
DrugBank Ligand DB00241
DrugCentral Ligand 441
GtoPdb PubChem SID 178103714
PubChem CID 2481
Search Google for chemical match using the InChIKey UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UZVHFVZFNXBMQJ
Search PubMed clinical trials butalbital
Search PubMed titles butalbital
Search PubMed titles/abstracts butalbital
Search UniChem for chemical match using the InChIKey UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UZVHFVZFNXBMQJ
Wikipedia Butalbital